MMsINC Database Search


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MMsINC code: MMs00731125

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NC(Cc1ccccc1)CC)c1cc(ccc1)C

InChI:

InChI=1/C18H21NO/c1-3-17(13-15-9-5-4-6-10-15)19-18(20)16-11-7-8-14(2)12-16/h4-12,17H,3,13H2,1-2H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3843 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.36328	SlogP: 3.74609	Reactive groups: 0

Topological Properties
Globularity: 0.146843	Sterimol/B1: 2.52517	Sterimol/B2: 3.55398	Sterimol/B3: 4.28567
Sterimol/B4: 9.28795	Sterimol/L: 13.525

Surface and Volume Properties
Accessible surface: 532.918	Positive charged surface: 324.317	Negative charged surface: 208.601	Volume: 288.75
Hydrophobic surface: 493.017	Hydrophilic surface: 39.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.